N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide

• ChemBase编号: 613077
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C[C@H](NC(=O)c2c(c(NCc3ncccc3)ccc2)C)[C@H](C1)OC)C(C)C
• Canonical SMILES: CO[C@H]1CN(C[C@@H]1NC(=O)c1cccc(c1C)NCc1ccccn1)C(C)C
• InChI: InChI=1S/C22H30N4O2/c1-15(2)26-13-20(21(14-26)28-4)25-22(27)18-9-7-10-19(16(18)3)24-12-17-8-5-6-11-23-17/h5-11,15,20-21,24H,12-14H2,1-4H3,(H,25,27)/t20-,21-/m0/s1
• InChIKey: QGRZJNFUURGKPR-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3S,4S)-4-methoxy-1-(propan-2-yl)pyrrolidin-3-yl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide
• IUPAC传统名: N-[(3S,4S)-1-isopropyl-4-methoxypyrrolidin-3-yl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide
• 别名: N-[(3S*,4S*)-1-isopropyl-4-methoxypyrrolidin-3-yl]-2-methyl-3-[(pyridin-2-ylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 15.482616
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30392814
• LogD (pH = 7.4): 1.4852477
• Log P: 2.3150954
• 摩尔折射率: 112.803 cm^3
• 极化性: 42.821598 Å^3
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -2.69
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 7